2-methoxy-N-(2,2,2-trifluoroethyl)aniline

• ChemBase ID: 118007
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(CNc1c(OC)cccc1)(F)(F)F
• Canonical SMILES: COc1ccccc1NCC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c1-14-8-5-3-2-4-7(8)13-6-9(10,11)12/h2-5,13H,6H2,1H3
• InChIKey: UEHTVWWJHJAJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-(2,2,2-trifluoroethyl)aniline
• IUPAC Traditional name: 2-methoxy-N-(2,2,2-trifluoroethyl)aniline
• Synonyms: (2-methoxyphenyl)(2,2,2-trifluoroethyl)amine; N-(2-methoxyphenyl)-N-(2,2,2-trifluoroethyl)amine

Database IDs

• MDL Number: MFCD07852064
• PubChem SID: 162089669
• PubChem CID: 9118382

CALCULATED PROPERTIES

• Acid pKa: 13.512854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2433836
• LogD (pH = 7.4): 2.243448
• Log P: 2.243449
• Molar Refractivity: 48.1651 cm^3
• Polarizability: 17.031078 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.26976
• Hydrophobicity(logP): 3.032

Product Information

• Purity: 95%; 95+%